9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C41H32F6N4O2S — CID 10234176

About 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 10234176) has the molecular formula C41H32F6N4O2S and a molecular weight of 758.79 g/mol. Its IUPAC name is 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 10234176
• Molecular Formula: C41H32F6N4O2S
• Molecular Weight: 758.79 g/mol
• Exact Mass: 758.22
• IUPAC Name: 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: Cn1c(=S)n(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C41H32F6N4O2S/c1-50-35-23-27(49-36(52)31-12-3-2-9-28(31)25-15-17-26(18-16-25)41(45,46)47)19-20-34(35)51(38(50)54)22-8-21-39(37(53)48-24-40(42,43)44)32-13-6-4-10-29(32)30-11-5-7-14-33(30)39/h2-7,9-20,23H,8,21-22,24H2,1H3,(H,48,53)(H,49,52)
• InChIKey: QFAZIERLNKWJTI-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 68.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 10234176) is 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is Cn1c(=S)n(CCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc21.

What is the InChIKey of 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is QFAZIERLNKWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F6N4O2S/c1-50-35-23-27(49-36(52)31-12-3-2-9-28(31)25-15-17-26(18-16-25)41(45,46)47)19-20-34(35)51(38(50)54)22-8-21-39(37(53)48-24-40(42,43)44)32-13-6-4-10-29(32)30-11-5-7-14-33(30)39/h2-7,9-20,23H,8,21-22,24H2,1H3,(H,48,53)(H,49,52).

What are the key properties of 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 758.79 g/mol, XLogP of 10.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-methyl-2-sulfanylidene-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 10234176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).